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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -2577.1313850 | -2577.4288563 | 0.2974713 | -2577.1223841 | 0.3064722 | ||||||
| cm-1 | 141.9 | 263.9 | -121.9 | ||||||||
| eV | -70127.311 | 0.018 | -70127.294 | -70135.406 | 0.033 | -70135.373 | 8.095 | -0.015 | 8.079 | -70127.066 | 8.340 |